Featured Research

from universities, journals, and other organizations

Physicists Reveal Water's Secrets

Date:
March 5, 2007
Source:
University of Delaware
Summary:
Equipped with high-speed computers and the laws of physics, scientists from the University of Delaware and Radboud University in the Netherlands have developed a new method to "flush out" the hidden properties of water. The research is reported in Science. Their first-principle simulation of water molecules -- based exclusively on quantum physics laws -- has numerous applications, from biological investigations of protein folding and other life processes, to the design of the next generation of power plants.

The secrets of water revealed: UD's computer simulation of water molecules is based exclusively on quantum physics laws. (Credit: Figure by Omololu Akin-Ojo and David Barczak)
Credit: Figure by Omololu Akin-Ojo and David Barczak

Equipped with high-speed computers and the laws of physics, scientists from the University of Delaware and Radboud University in the Netherlands have developed a new method to “flush out” the hidden properties of water--and without the need for painstaking laboratory experiments.

laware and Radboud University in the Netherlands have developed a new method to “flush out” the hidden properties of water--and without the need for painstaking laboratory experiments.

Their new first-principle simulation of water molecules--based exclusively on quantum physics laws and utilizing no experimental data--will aid science and industry in a broad range of applications, from biological investigations of protein folding and other life processes, to the design of the next generation of power plants.

The research is reported in the article “Predictions of the Properties of Water from First Principles” in the March 2 issue of Science, a prestigious international journal.

Krzysztof Szalewicz, professor of physics and astronomy at the University of Delaware, led the scientific team, which included Robert Bukowski, a former UD postdoctoral researcher who is now at Cornell University, and Gerrit Groenenboom and Ad van der Avoird from the Institute for Molecules and Materials at Radboud University in Nijmegen, Netherlands. The UD research was sponsored by the National Science Foundation.

We all know a molecule of water chemically as H2O--two hydrogen atoms bonded to one oxygen atom. Sounds simple, doesn't it? But liquid water is much more complex than that.

“Water as a liquid is not simple at all and has several properties different from most other liquids,” Szalewicz said. “For example, a well-known anomaly of water is that its density is highest at four degrees Celsius above the freezing point. Thus, ice floats on water, whereas the solid state of other compounds would sink in their liquids."

Among its many properties, water also can absorb large amounts of heat before it begins to get hot, and it releases heat slowly during cooling. Otherwise, pools of water, from puddles to oceans, might boil during the day or freeze solid at night, regardless of the season.

Water's unique characteristics are directly related to its molecular structure and the ability of water molecules to form hydrogen bonds with other water molecules.

The hydrogen side of the water molecule has a slight positive charge, while a slight negative charge exists on the opposite side of the molecule.

“For a long time, most researchers agreed that, in its liquid state, each water molecule coordinates on average with four other water molecules by forming hydrogen bonds,” Szalewicz said. “However, a 2004 paper in Science claimed that this coordination takes place with only two molecules, a discovery that, if correct, would turn over the whole water paradigm.”

The experimental claim was not dismissed right away, Szalewicz said, because existing theoretical models of liquid water were “parameterized” or coordinated to a specific class of experiments.

“However, the ambiguities about the structure of liquid water may be resolved if the structure is predicted directly from the laws of physics,” Szalewicz said.

Through the use of quantum mechanics, the application of the laws of physics at the microscopic level, the scientists were able to generate a new theoretical framework for describing the structure and behavior of the water molecule atom by atom.

“This became possible recently when fast multiprocessor computers enabled very accurate solutions of the equations of quantum mechanics describing the forces that water molecules exert on each other,” Szalewicz said. “Once these forces are known, one can find motions in an ensemble of water molecules and predict all the properties of liquid water.”

The UD researchers used clusters of Linux computers to perform the large-scale computer calculations required for the research. The study took several months to complete.

The result is a new model -- the first that can accurately predict both the properties of a pair of water molecules and of liquid water.

Among its many applications, the research should help scientists better understand water in not only its liquid form, but in other states as well, such as crystalline forms of ice, and water in extreme conditions, including highly reactive “supercritical” water, which is used to remove pollutants in wastewater and recover waste plastic in chemical recycling, Szalewicz said.


Story Source:

The above story is based on materials provided by University of Delaware. Note: Materials may be edited for content and length.


Cite This Page:

University of Delaware. "Physicists Reveal Water's Secrets." ScienceDaily. ScienceDaily, 5 March 2007. <www.sciencedaily.com/releases/2007/03/070302171331.htm>.
University of Delaware. (2007, March 5). Physicists Reveal Water's Secrets. ScienceDaily. Retrieved July 28, 2014 from www.sciencedaily.com/releases/2007/03/070302171331.htm
University of Delaware. "Physicists Reveal Water's Secrets." ScienceDaily. www.sciencedaily.com/releases/2007/03/070302171331.htm (accessed July 28, 2014).

Share This




More Matter & Energy News

Monday, July 28, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

Europe's Highest Train Turns 80 in French Pyrenees

Europe's Highest Train Turns 80 in French Pyrenees

AFP (July 25, 2014) Europe's highest train, the little train of Artouste in the French Pyrenees, celebrates its 80th birthday. Duration: 01:05 Video provided by AFP
Powered by NewsLook.com
TSA Administrator on Politics and Flight Bans

TSA Administrator on Politics and Flight Bans

AP (July 24, 2014) TSA administrator, John Pistole's took part in the Aspen Security Forum 2014, where he answered questions on lifting of the ban on flights into Israel's Tel Aviv airport and whether politics played a role in lifting the ban. (July 24) Video provided by AP
Powered by NewsLook.com
Creative Makeovers for Ugly Cellphone Towers

Creative Makeovers for Ugly Cellphone Towers

AP (July 24, 2014) Mobile phone companies and communities across the country are going to new lengths to disguise those unsightly cellphone towers. From a church bell tower to a flagpole, even a pencil, some towers are trying to make a point. (July 24) Video provided by AP
Powered by NewsLook.com
Algonquin Power Goes Activist on Its Target Gas Natural

Algonquin Power Goes Activist on Its Target Gas Natural

TheStreet (July 23, 2014) When The Deal's Amanda Levin exclusively reported that Gas Natural had been talking to potential suitors, the Ohio company responded with a flat denial, claiming its board had not talked to anyone about a possible sale. Lo and behold, Canadian utility Algonquin Power and Utilities not only had approached the company, but it did it three times. Its last offer was for $13 per share as Gas Natural's was trading at a 60-day moving average of about $12.50 per share. Now Algonquin, which has a 4.9% stake in Gas Natural, has taken its case to shareholders, calling on them to back its proposals or, possibly, a change in the target's board. Video provided by TheStreet
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:

Breaking News:
from the past week

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile: iPhone Android Web
Follow: Facebook Twitter Google+
Subscribe: RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins